The accurate description of the complexation of the CUO molecule by Ne and Ar noble gas matrices represents a challenging task for present-day quantum chemistry. Especially, the accurate prediction of the spin ground state of different CUO-noble-gas complexes remains elusive. In this work, the interaction of the CUO unit with the surrounding noble gas matrices is investigated in terms of comple...

We use classical molecular dynamics simulations to investigate temperature control of unsupported clusters using a noble gas atmosphere. The simulations are performed using a many-body interaction scheme for the intra-cluster potential, while a pairwise Lennard-Jones potential is used to model the interaction between the noble gas and the clusters. In order to isolate different parameters deter...

Introduction: North West Africa (NWA) 852 and 801 are classified as CR2 chondrites [1-2]. The two meteorites contain relatively large chondrules (1-2 mm in diameter), FeNi metal, and dark inclusions composed of serpentine and olivine. We measured noble gases in the two meteorites with stepwise heating, which facilitates decomposition of noble gas components with different origins and trapping s...

An understanding of how noble gas atoms are dissolved in mantle minerals and melts is necessary to infer geological information from the constraints provided by noble gas geochemistry. For this purpose, first-principles molecular simulations are carried out on liquid and crystalline (stishovite) silica systems with dissolved noble gas atoms (He, Ne, Ar, Kr, and Xe). The first principles nature ...

An experimental system we developed combines triaxial rock deformation and mass spectrometry to measure noble gas flow before, during, and after rock fracture. Gas flow through a granite and basalt in its unfractured condition allows estimation of “native” permeability. Geogenic noble gas is released during triaxial deformation (real time) and is related to volume strain and acoustic emissions....

Introduction: Chondrules were formed by rapid cooling of silicate melt about 4.6 Ga, and have held their spherical shapes until to the present. Chondrules are free from trapped noble gases [e.g., 1], which is believed to be due to complete degassing during the chondrule formation. Owing to the absence of trapped noble gases, cosmogenic noble gases can be detected clearly. Cosmogenic noble gases...

[1] Noble gas paleoclimate reconstructions from noble gas concentrations in groundwater have the promise of providing absolute paleotemperature information, but difficulties in modeling measured noble gas concentrations with simple models have led to a number of competing noble gas temperature (NGT) schemes being developed. These different models make different assumptions about the size and na...

Noble gases have attributes and properties that make them very attractive as tracers for fluid movement and reservoir processes. Noble gases are non-reactive and most of them have no sinks or sources in the subsurface, rendering them conservative. They occur naturally in waters that have been in contact with the atmosphere in concentrations that depend on their solubilities. As solubilities are...

Noble-gas chemistry has been undergoing a renaissance in recent years, due in large part to noble-gas hydrides, HNgY, where Ng = noble-gas atom and Y = electronegative fragment. These molecules are exceptional because of their relatively weak bonding and large dipole moments, which lead to strongly enhanced effects of the environment, complexation, and reactions. In this Account, we discuss the...

Although the naturally occurring atmospheric noble gases He, Ne, Ar, Kr, and Xe possess great potential as tracers for studying gas exchange in living beings, no direct analytical technique exists for simultaneously determining the absolute concentrations of these noble gases in body fluids in vivo. In this study, using human blood as an example, the absolute concentrations of all stable atmosp...